3-(2-fluorophenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 209411
• Molecular Formular: C22H19FN4O4
• Molecular Mass: 422.4090632
• Monoisotopic Mass: 422.13903333
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1ccccc1F
• InChI: InChI=1S/C22H19FN4O4/c1-31-11-6-7-15-13(10-11)12-8-9-24-19(18(12)25-15)17-20(28)26-22(30)27(21(17)29)16-5-3-2-4-14(16)23/h2-7,10,19,24-25,28H,8-9H2,1H3,(H,26,30)
• InChIKey: GELXPOOMVRUBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-(2-fluorophenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164265321
• PubChem CID: 4835476

CALCULATED PROPERTIES

• H Donor: 4
• LogD (pH = 5.5): 0.5024877
• LogD (pH = 7.4): 0.6321487
• Log P: 0.7057177
• Molar Refractivity: 119.722 cm^3
• Polarizability: 42.978325 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 5.469997
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds